Department of Innovations, B.P.Konstantinov Petersburg Nuclear Physics Institute, NRC "Kurchatov Institute", group leader; Chemistry Department, Moscow state University, principal researcher.

- many-body perturbation theory
- theory of effective operators
- relativistic quantum chemistry
- theoretical chemistry of superheavy elements

- multireference relativistic coupled cluster theory
- first-principle based modeling of superheavy element properties
- theoretical chemistry of early transuranium elements

The code is designed to perform<\p>

- finite-field transition dipole moment calculations (A.V. Zaitsevskii, L.V. Skripnikov, A.V. Kudrin, A.V. Oleinichenko, E. Eliav, A.V. Stolyarov, Optics and Spectroscopy, 124, 4, 451-456 (2018))
- quasidiabatization by projection ( A. Zaitsevskii, N.S. Mosyagin, A.V. Stolyarov, E. Eliav, Phys. Rev. A, 96, 022516 (2017))
- Pade extrapolation of effective Hamiltonians (A. Zaitsevskii, E. Eliav. Int. J. Quantum Chem. 118 (23), e25772 (2018))<\li>

It is supposed that the effective Hamiltonians are obtained using Fock space relativistic coupled cluster facility of DIRAC, a relativistic ab initio electronic structure program (release DIRAC17 or later) or EXP-T code.

You can click here to download the source tarball (21 K). See the readme file therein for further instructions.

**Electronic structure modelling for complex systems**

- preliminary notes
- designations
- one-electron approximation
- density functional theory
- colloquium
- beyond DFT
- pseudopotentials
- minimum program

** Relativistic many-electron theory**

- 1 Dirac equation
- 2 Non-relativistic limit and relativistic perturbation theory
- 3 Many-electron problem
- 4 Relativistic symmetry
- 5 Approximate relativistic electronic structure methods
- 6 Quasirelativistic (2c) methods. 2c pseudopotentials
- Relativistic theory of molecular electronic structure. Manual, 2005

** Theory of effective operators and relativistic quantum chemistry in four hours**

email: azaitsevskii@pnpi.spb.ru or zaitsevskii_av@pnpi.nrcki.ru

Telephone/Fax: +7-(81371)-46106